UCSF

ZINC45286011

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Substance Information

In ZINC since Heavy atoms Benign functionality
July 28th, 2010 27 Yes

Popular Name: N-[4-chloro-3-(5-methyl-1H-imidazol-2-yl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide N-[4-chloro-3-(5-methyl-1H-imida…

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Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.88 8.38 -15.76 2 5 0 71 394.784 4 ↓
Mid Mid (pH 6-8) 3.88 8.4 -33.94 3 5 1 72 395.792 4 ↓

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
SHH-1-E Sonic Hedgehog Protein (cluster #1 Of 2), Eukaryotic Eukaryotes 256 0.34 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
SHH_MOUSE Q62226 Sonic Hedgehog Protein, Mouse 256 0.34 Binding ≤ 1μM
SHH_MOUSE Q62226 Sonic Hedgehog Protein, Mouse 256 0.34 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Class B/2 (Secretin family receptors)
Hedgehog ligand biogenesis
Hh ligand biogenesis disease
Release of Hh-Np from the secreting cell

Analogs ( Draw Identity 99% 90% 80% 70% )